PC-Compounds ::= { { id { id cid 70416092 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 14, 12, 14, 35, 21, 22, 5, 6, 11, 24, 8, 25, 26, 9, 27, 28, 8, 9, 10, 29, 30, 12, 13, 14, 18, 19, 16, 15, 31, 32, 17, 33, 34, 36, 37, 38, 20, 39, 40, 21, 41, 22, 42, 23, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, below 24, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -36615, 10, -4 }, { -15403, 10, -4 }, { 4494, 10, -3 }, { 18063, 10, -4 }, { 6959, 10, -4 }, { 12599, 10, -4 }, { -10823, 10, -4 }, { -6453, 10, -4 }, { -47, 10, -3 }, { -23024, 10, -4 }, { 27536, 10, -4 }, { -3066, 10, -4 }, { -3454, 10, -3 }, { -25745, 10, -4 }, { -36655, 10, -4 }, { 6275, 10, -4 }, { -24816, 10, -4 }, { 40899, 10, -4 }, { 22867, 10, -4 }, { -27536, 10, -4 }, { 49116, 10, -4 }, { 3189, 10, -3 }, { -15997, 10, -4 }, { 23984, 10, -4 }, { 5567, 10, -4 }, { 9996, 10, -4 }, { 10744, 10, -4 }, { 20412, 10, -4 }, { -13648, 10, -4 }, { -5629, 10, -4 }, { -43717, 10, -4 }, { -33462, 10, -4 }, { -38689, 10, -4 }, { -45641, 10, -4 }, { -17005, 10, -4 }, { 10128, 10, -4 }, { 14783, 10, -4 }, { 1024, 10, -4 }, { -22914, 10, -4 }, { -15746, 10, -4 }, { 44912, 10, -4 }, { 12525, 10, -4 }, { -29153, 10, -4 }, { -36693, 10, -4 }, { 59618, 10, -4 }, { 28742, 10, -4 }, { -14351, 10, -4 }, { -18143, 10, -4 }, { -6727, 10, -4 } }, y { { 15208, 10, -4 }, { 23699, 10, -4 }, { -11564, 10, -4 }, { 318, 10, -3 }, { -6985, 10, -4 }, { 17261, 10, -4 }, { 8164, 10, -4 }, { -212, 10, -4 }, { 1719, 10, -3 }, { 7394, 10, -4 }, { -2013, 10, -4 }, { 24626, 10, -4 }, { -1059, 10, -4 }, { 15691, 10, -4 }, { -13511, 10, -4 }, { 3439, 10, -3 }, { -23224, 10, -4 }, { -4364, 10, -4 }, { -4431, 10, -4 }, { -35655, 10, -4 }, { -9096, 10, -4 }, { -916, 10, -3 }, { -4553, 10, -3 }, { 4445, 10, -4 }, { -14278, 10, -4 }, { -12877, 10, -4 }, { 2254, 10, -3 }, { 23036, 10, -4 }, { -8033, 10, -4 }, { 6173, 10, -4 }, { 4968, 10, -4 }, { -3971, 10, -4 }, { -10721, 10, -4 }, { -18676, 10, -4 }, { 29411, 10, -4 }, { 30204, 10, -4 }, { 37172, 10, -4 }, { 43722, 10, -4 }, { -26228, 10, -4 }, { -18359, 10, -4 }, { -26, 10, -2 }, { -2861, 10, -4 }, { -32754, 10, -4 }, { -40593, 10, -4 }, { -11091, 10, -4 }, { -11231, 10, -4 }, { -4889, 10, -3 }, { -54328, 10, -4 }, { -41002, 10, -4 } }, z { { 13742, 10, -4 }, { 12339, 10, -4 }, { 14786, 10, -4 }, { -15601, 10, -4 }, { -18931, 10, -4 }, { -12304, 10, -4 }, { -9963, 10, -4 }, { -218, 10, -2 }, { -4673, 10, -4 }, { -4224, 10, -4 }, { -4893, 10, -4 }, { 6275, 10, -4 }, { -8864, 10, -4 }, { 8006, 10, -4 }, { -304, 10, -4 }, { 12829, 10, -4 }, { -745, 10, -4 }, { -7936, 10, -4 }, { 7979, 10, -4 }, { 7734, 10, -4 }, { 2166, 10, -4 }, { 17371, 10, -4 }, { 7008, 10, -4 }, { -24785, 10, -4 }, { -10849, 10, -4 }, { -2768, 10, -3 }, { -21772, 10, -4 }, { -7273, 10, -4 }, { -24335, 10, -4 }, { -30689, 10, -4 }, { -868, 10, -3 }, { -19363, 10, -4 }, { 10104, 10, -4 }, { -391, 10, -3 }, { 20592, 10, -4 }, { 22185, 10, -4 }, { 6579, 10, -4 }, { 15173, 10, -4 }, { -11115, 10, -4 }, { 3006, 10, -4 }, { -17856, 10, -4 }, { 10803, 10, -4 }, { 18181, 10, -4 }, { 428, 10, -3 }, { 307, 10, -4 }, { 27546, 10, -4 }, { -328, 10, -3 }, { 13154, 10, -4 }, { 10668, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043276DC00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 479045, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40623, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18060127700940657670", "10906281 52 17988096525500294837", "11221954 11 10734508417201326399", "114674 6 16390720886996074507", "11552529 35 18411693327055456042", "11578080 2 17968918898932565589", "12539773 59 17897148140243143651", "12633257 1 18199206121034507387", "12670546 177 12036318046957777470", "12824470 246 18115027518948152639", "13140716 1 17988933283782051601", "13631057 29 18046356498296995526", "14081887 123 18129943364751755178", "14178342 30 18129955464043958309", "14787075 74 17831307460201243836", "15163728 17 10015037528741045410", "200 152 17023187055366962204", "20600515 1 18339655472322886420", "20681677 274 18194963169702066847", "20775530 9 17898851519941476139", "20905425 154 17761784261555086575", "21452121 71 18335139842544717308", "21650355 55 18342736265249429417", "23184049 29 18193842767443261175", "23419403 2 17976228525284575237", "23559900 14 18118115012250291277", "238078 22 18335708268971565030", "35225 105 17985522495168868467", "392239 28 18267011933704057232", "474 4 13183026210970745614", "58807428 26 17838075714337095753", "602551 16 18411982430115299242", "81228 2 17772210638416750653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4575, 10, -1 }, { 743, 10, -2 }, { 41, 10, -1 }, { 182, 10, -2 }, { 492, 10, -2 }, { 26, 10, -1 }, { 32, 10, -2 }, { 468, 10, -2 }, { -187, 10, -2 }, { -363, 10, -2 }, { -232, 10, -2 }, { 59, 10, -2 }, { -3, 10, -1 }, { -49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 964633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2543, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 26, 40, 35, 30, 48, 53, 32, 50, 1, 33, 34, 47, 51, 44, 8, 25, 24, 17, 39, 28, 3, 45, 31, 29, 49, 20, 18, 22, 10, 36, 46, 7, 9, 2, 41, 38, 4, 6, 12, 27, 14, 42, 21, 15, 43, 13, 11, 37, 19, 23, 16, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 -0.12", "11 -0.14", "12 -0.03", "13 0.14", "14 0.62", "16 0.14", "18 -0.15", "19 -0.15", "2 -0.54", "21 0.16", "22 0.16", "3 -0.62", "35 0.37", "4 0.14", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "6 0.14", "7 -0.14", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "4 13 15 17 20 hydrophobe", "6 2 7 9 10 12 14 rings", "6 3 11 18 19 21 22 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }